Title of article :
Relation between the Fukui function and the Coulomb hole
Author/Authors :
Yang، M. نويسنده , , SENET، P. نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2005
Abstract :
By using a coarse-grain representation of the molecular electronic density, we demonstrate that the value of the condensed Fukui function at an atomic site is directly related to the polarization charge (Coulomb hole) induced by a test electron removed (or added) from (at) the atom. The link between the formation of an electron-hole pair and the condensed Fukui function provides insights on the possible negativity of the Fukui function which is interpreted in terms of two phenomena: overscreening and overstrengthening.
Keywords :
Fukui function , electronegativity equalization method , Coulomb hole , chemical hardness
Journal title :
Journal of Chemical Sciences
Journal title :
Journal of Chemical Sciences